5-phenylpyrazine-2,3-dicarbonitrile

• ChemBase ID: 300025
• Molecular Formular: C12H6N4
• Molecular Mass: 206.20284
• Monoisotopic Mass: 206.05924621
• SMILES: C(#N)c1ncc(nc1C#N)c1ccccc1
• Canonical SMILES: N#Cc1nc(cnc1C#N)c1ccccc1
• InChI: InChI=1S/C12H6N4/c13-6-10-11(7-14)16-12(8-15-10)9-4-2-1-3-5-9/h1-5,8H
• InChIKey: KSVMJUBGOLBDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyrazine-2,3-dicarbonitrile
• IUPAC Traditional name: 5-phenylpyrazine-2,3-dicarbonitrile
• Synonyms: 2,3-Dicyano-5-phenylpyrazine

Database IDs

• CAS Number: 52109-66-7
• MDL Number: MFCD03081218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0548697
• LogD (pH = 7.4): 2.0548697
• Log P: 2.0548697
• Molar Refractivity: 57.2076 cm^3
• Polarizability: 23.18407 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%